BioLiP

PDB

BioLiP

PDB CCD ID:

XKH

Number of entries in BioLiP:

Chemical formula:

C6 H10 O4

InChI:

InChI=1S/C6H10O4/c1-3(5(7)8)4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)/t3-,4+

InChIKey:

KLZYRCVPDWTZLH-ZXZARUISSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@H]([C@H](C)C(O)=O)C(O)=O
CACTVS 3.385	C[CH]([CH](C)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7	C[C@H]([C@H](C)C(=O)O)C(=O)O
OpenEye OEToolkits 2.0.7	CC(C(C)C(=O)O)C(=O)O
ACDLabs 12.01	OC(=O)C(C)C(C)C(=O)O

Name:

(2R,3S)-2,3-dimethylbutanedioic acid

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).